ContaminantDB: 2-O-a-L-Fucopyranosyl-D-galactose

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:13:16 UTC

Update Date

2016-11-09 01:19:25 UTC

Accession Number

CHEM032213

Identification

Common Name

2-O-a-L-Fucopyranosyl-D-galactose

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-(6-Deoxy-alpha-L-galactopyranosyl)-D-galactose	ChEBI
alpha-L-Fucosyl-(1,2)-D-galactose	ChEBI
2-O-(6-Deoxy-a-L-galactopyranosyl)-D-galactose	Generator
2-O-(6-Deoxy-α-L-galactopyranosyl)-D-galactose	Generator
a-L-Fucosyl-(1,2)-D-galactose	Generator
Α-L-fucosyl-(1,2)-D-galactose	Generator
2-O-alpha-L-Fucopyranosyl-D-galactose	HMDB
2-O-alpha-L-Fucopyranosyl-delta-galactose	HMDB
2-O-alpha-L-Fucopyranosyl-galactose	HMDB
6-Deoxy-alpha-L-galactosyl-(1->2)-D-galactose	HMDB
alpha-L-Fucosyl-(1->2)-D-galactose	HMDB
Blood group H disaccharide	HMDB
a-L-Fucosyl-(1->2)-D-galactose	HMDB
Α-L-fucosyl-(1->2)-D-galactose	HMDB

Chemical Formula

C₃₆H₆₆O₃₀

Average Molecular Mass

978.891 g/mol

Monoisotopic Mass

978.364 g/mol

CAS Registry Number

24656-24-4

IUPAC Name

(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal

Traditional Name

blood group H disaccharide

SMILES

CC1OC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C1O.CC1OC(OC2C(O)OC(C(O)CO)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/3C12H22O10/c1-3-5(15)6(16)7(17)12(20-3)22-10-8(18)9(4(14)2-13)21-11(10)19;1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19;1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h2*3-19H,2H2,1H3;3-13,15-20H,2H2,1H3

InChI Key

YSMLPFNDZSPSLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy aldehyde
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosylgalactose (CHEBI:22423 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	210 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.3	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.22 m³·mol⁻¹	ChemAxon
Polarizability	30.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9242000000-995188e2177a51a37051	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-00di-2201039000-db63549f2b7a0484dc8b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06ur-1914000000-5020f1f3a89c563a1a2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ec-9700000000-46045c210f10557619d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fv-9400000000-2a4a3b76127b55e18798	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-090c-5931000000-b0fb5c0c69b8b20a1000	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-9710000000-4902171b98da7419db02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-1eaa20eeea2265775531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0297000000-5f0f25eb8e43d4637d27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9300000000-ba0697e0520570569eb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05c5-9300000000-f4cf1f153ad01a1613d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-8339000000-606a991231e9ddbf8f77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-06584807fcc72399ebec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-239fb7a96627abb12873	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0006590

FooDB ID

FDB112188

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7827796

ChEBI ID

22423

PubChem Compound ID

9548873

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Kuhn, Richard; Baer, Hans Helmut; Gauhe, Adeline. 2-a-L-Fucopyranosyl-D-galactose and 2-a-L-fucopyranosyl-D-talose: the action of alkali upon oligosaccharides. Ann. (1958), 611:242-9.

2. Kobata A: The third chains of living organisms--a trail of glycobiology that started from the third floor of building 4 in NIH. Arch Biochem Biophys. 2004 Jun 15;426(2):107-21.

2-O-a-L-Fucopyranosyl-D-galactose (CHEM032213)

Structure for CHEM032213: 2-O-a-L-Fucopyranosyl-D-galactose